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PUBCHEM-ZINC05591243

 MMsINC code: MMs03315864
Type: Neutral
Formula: C8H18NO2+
SMILES:   O(C(=O)C[N+](C)(C)C)CCC
InChI:   InChI=1/C8H18NO2/c1-5-6-11-8(10)7-9(2,3)4/h5-7H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.237 g/mol  logS: -0.2952  SlogP: 0.6458  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0894431  Sterimol/B1: 2.8202  Sterimol/B2: 3.3144  Sterimol/B3: 3.55244
  Sterimol/B4: 3.57878  Sterimol/L: 13.2617 
 
 Surface and Volume Properties
  Accessible surface: 393.524  Positive charged surface: 346.65  Negative charged surface: 46.8732  Volume: 178.25
  Hydrophobic surface: 291.252  Hydrophilic surface: 102.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.